ethane;7,10,13,20-tetrazadecacyclo[18.13.2.13,10.02,19.04,9.011,16.021,26.027,35.030,34.017,36]hexatriaconta-1(33),2(19),3(36),4(9),5,7,11(16),12,14,17,21,23,25,27(35),28,30(34),31-heptadecaene

C34H22N4 — CID 164528071

IUPACethane;7,10,13,20-tetrazadecacyclo[18.13.2.13,10.02,19.04,9.011,16.021,26.027,35.030,34.017,36]hexatriaconta-1(33),2(19),3(36),4(9),5,7,11(16),12,14,17,21,23,25,27(35),28,30(34),31-heptadecaene
SMILESCC.c1cc2ccc3c4ccccc4n4c5cc6c7ccncc7n7c8cnccc8c(c5c(c1)c2c34)c67
InChIInChI=1S/C32H16N4.C2H6/c1-2-7-24-18(5-1)20-9-8-17-4-3-6-22-28(17)31(20)35(24)25-14-23-19-10-12-33-15-26(19)36-27-16-34-13-11-21(27)30(29(22)25)32(23)36;1-2/h1-16H;1-2H3
InChIKeyDIFFRCDIYHBINC-UHFFFAOYSA-N
MW486.58 g/mol
LogP8.96
Rot. Bonds

About ethane;7,10,13,20-tetrazadecacyclo[18.13.2.13,10.02,19.04,9.011,16.021,26.027,35.030,34.017,36]hexatriaconta-1(33),2(19),3(36),4(9),5,7,11(16),12,14,17,21,23,25,27(35),28,30(34),31-heptadecaene

ethane;7,10,13,20-tetrazadecacyclo[18.13.2.13,10.02,19.04,9.011,16.021,26.027,35.030,34.017,36]hexatriaconta-1(33),2(19),3(36),4(9),5,7,11(16),12,14,17,21,23,25,27(35),28,30(34),31-heptadecaene (PubChem CID 164528071) has the molecular formula C34H22N4 and a molecular weight of 486.58 g/mol. Its IUPAC name is ethane;7,10,13,20-tetrazadecacyclo[18.13.2.13,10.02,19.04,9.011,16.021,26.027,35.030,34.017,36]hexatriaconta-1(33),2(19),3(36),4(9),5,7,11(16),12,14,17,21,23,25,27(35),28,30(34),31-heptadecaene.

Molecular Properties

Compound Nameethane;7,10,13,20-tetrazadecacyclo[18.13.2.13,10.02,19.04,9.011,16.021,26.027,35.030,34.017,36]hexatriaconta-1(33),2(19),3(36),4(9),5,7,11(16),12,14,17,21,23,25,27(35),28,30(34),31-heptadecaene
PubChem CID164528071
Molecular FormulaC34H22N4
Molecular Weight486.58 g/mol
Exact Mass486.18
IUPAC Nameethane;7,10,13,20-tetrazadecacyclo[18.13.2.13,10.02,19.04,9.011,16.021,26.027,35.030,34.017,36]hexatriaconta-1(33),2(19),3(36),4(9),5,7,11(16),12,14,17,21,23,25,27(35),28,30(34),31-heptadecaene
SMILESCC.c1cc2ccc3c4ccccc4n4c5cc6c7ccncc7n7c8cnccc8c(c5c(c1)c2c34)c67
InChIInChI=1S/C32H16N4.C2H6/c1-2-7-24-18(5-1)20-9-8-17-4-3-6-22-28(17)31(20)35(24)25-14-23-19-10-12-33-15-26(19)36-27-16-34-13-11-21(27)30(29(22)25)32(23)36;1-2/h1-16H;1-2H3
InChIKeyDIFFRCDIYHBINC-UHFFFAOYSA-N
XLogP8.96
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.58
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze ethane;7,10,13,20-tetrazadecacyclo[18.13.2.13,10.02,19.04,9.011,16.021,26.027,35.030,34.017,36]hexatriaconta-1(33),2(19),3(36),4(9),5,7,11(16),12,14,17,21,23,25,27(35),28,30(34),31-heptadecaene with MolForge

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Related Compounds

7,10,13,20-tetrazadecacyclo[18.13.2.13,10.02,19.04,9.011,16.021,26.027,35.030,34.017,36]hexatriaconta-1(33),2(19),3(36),4(9),5,7,11(16),12,14,17,21,23,25,27(35),28,30(34),31-heptadecaene
CID 164528072
12-phenyl-12,19,22,25-tetrazaoctacyclo[13.13.1.13,7.02,13.016,21.022,29.023,28.011,30]triaconta-1(29),2(13),3,5,7(30),8,10,14,16(21),17,19,23(28),24,26-tetradecaene
CID 164528206
10,20-diazadecacyclo[18.13.2.13,10.02,19.04,9.011,16.021,26.027,35.030,34.017,36]hexatriaconta-1(33),2(19),3(36),4(9),5,7,11(16),12,14,17,21,23,25,27(35),28,30(34),31-heptadecaene-7,13-dicarbonitrile
CID 164528744
3-(3-pyrido[3,4-b]indol-9-ylphenyl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
CID 130259868
3-(4-pyrido[3,4-b]indol-9-ylphenyl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
CID 130258359
24-phenyl-5,8,11,24-tetrazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.017,22]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),17,19,21-dodecaen-23-one
CID 164528148
4-phenyl-2-(1,8,20-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17(22),18,20-undecaen-8-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170381744
24-oxa-5,8,11-triazaheptacyclo[13.11.1.02,7.08,27.09,14.016,25.017,22]heptacosa-1(26),2(7),3,5,9(14),10,12,15(27),16(25),17,19,21-dodecaen-23-one
CID 164528151
1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene;ethane
CID 167576917
17-(3-pyrido[3,4-b]indol-9-ylphenyl)-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(26),2,4,6,9,11,13,15,18,20,22,24-dodecaene;3-(3-pyrido[2,3-b]indol-9-ylphenyl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene;3-(4-pyrido[2,3-b]indol-9-ylphenyl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene;3-(4-pyrido[3,4-b]indol-9-ylphenyl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
CID 159432370
8-[3-(3-phenylphenyl)quinoxalin-2-yl]-1,8,20-triazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17(22),18,20-undecaene
CID 170381483
ethane;10-[4-(4-phenylphenyl)phenyl]-1,4,16-triazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene
CID 164528208

Frequently Asked Questions

What is the IUPAC name of ethane;7,10,13,20-tetrazadecacyclo[18.13.2.13,10.02,19.04,9.011,16.021,26.027,35.030,34.017,36]hexatriaconta-1(33),2(19),3(36),4(9),5,7,11(16),12,14,17,21,23,25,27(35),28,30(34),31-heptadecaene?
The IUPAC name of ethane;7,10,13,20-tetrazadecacyclo[18.13.2.13,10.02,19.04,9.011,16.021,26.027,35.030,34.017,36]hexatriaconta-1(33),2(19),3(36),4(9),5,7,11(16),12,14,17,21,23,25,27(35),28,30(34),31-heptadecaene (CID 164528071) is ethane;7,10,13,20-tetrazadecacyclo[18.13.2.13,10.02,19.04,9.011,16.021,26.027,35.030,34.017,36]hexatriaconta-1(33),2(19),3(36),4(9),5,7,11(16),12,14,17,21,23,25,27(35),28,30(34),31-heptadecaene.
What is the SMILES notation for ethane;7,10,13,20-tetrazadecacyclo[18.13.2.13,10.02,19.04,9.011,16.021,26.027,35.030,34.017,36]hexatriaconta-1(33),2(19),3(36),4(9),5,7,11(16),12,14,17,21,23,25,27(35),28,30(34),31-heptadecaene?
The canonical SMILES for ethane;7,10,13,20-tetrazadecacyclo[18.13.2.13,10.02,19.04,9.011,16.021,26.027,35.030,34.017,36]hexatriaconta-1(33),2(19),3(36),4(9),5,7,11(16),12,14,17,21,23,25,27(35),28,30(34),31-heptadecaene is CC.c1cc2ccc3c4ccccc4n4c5cc6c7ccncc7n7c8cnccc8c(c5c(c1)c2c34)c67.
What is the InChIKey of ethane;7,10,13,20-tetrazadecacyclo[18.13.2.13,10.02,19.04,9.011,16.021,26.027,35.030,34.017,36]hexatriaconta-1(33),2(19),3(36),4(9),5,7,11(16),12,14,17,21,23,25,27(35),28,30(34),31-heptadecaene?
The InChIKey is DIFFRCDIYHBINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16N4.C2H6/c1-2-7-24-18(5-1)20-9-8-17-4-3-6-22-28(17)31(20)35(24)25-14-23-19-10-12-33-15-26(19)36-27-16-34-13-11-21(27)30(29(22)25)32(23)36;1-2/h1-16H;1-2H3.
What are the key properties of ethane;7,10,13,20-tetrazadecacyclo[18.13.2.13,10.02,19.04,9.011,16.021,26.027,35.030,34.017,36]hexatriaconta-1(33),2(19),3(36),4(9),5,7,11(16),12,14,17,21,23,25,27(35),28,30(34),31-heptadecaene?
ethane;7,10,13,20-tetrazadecacyclo[18.13.2.13,10.02,19.04,9.011,16.021,26.027,35.030,34.017,36]hexatriaconta-1(33),2(19),3(36),4(9),5,7,11(16),12,14,17,21,23,25,27(35),28,30(34),31-heptadecaene has a molecular weight of 486.58 g/mol, XLogP of 8.96, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7,10,13,20-tetrazadecacyclo[18.13.2.13,10.02,19.04,9.011,16.021,26.027,35.030,34.017,36]hexatriaconta-1(33),2(19),3(36),4(9),5,7,11(16),12,14,17,21,23,25,27(35),28,30(34),31-heptadecaene is sourced from PubChem (CID 164528071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).